8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C37H38ClFN10O4 — CID 53326098

IUPAC8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOCCNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIInChI=1S/C37H38ClFN10O4/c1-53-15-10-41-33(50)22-48-21-23(18-43-48)20-46-11-13-47(14-12-46)32-17-30(31(38)19-42-32)37(52)44-26-6-2-24-3-9-28-34(36(40)51)45-49(35(28)29(24)16-26)27-7-4-25(39)5-8-27/h2,4-8,16-19,21H,3,9-15,20,22H2,1H3,(H2,40,51)(H,41,50)(H,44,52)
InChIKeyGBKYDIXEEGJKTC-UHFFFAOYSA-N
MW741.23 g/mol
LogP3.46
Rot. Bonds12

About 8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53326098) has the molecular formula C37H38ClFN10O4 and a molecular weight of 741.23 g/mol. Its IUPAC name is 8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID53326098
Molecular FormulaC37H38ClFN10O4
Molecular Weight741.23 g/mol
Exact Mass740.28
IUPAC Name8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOCCNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIInChI=1S/C37H38ClFN10O4/c1-53-15-10-41-33(50)22-48-21-23(18-43-48)20-46-11-13-47(14-12-46)32-17-30(31(38)19-42-32)37(52)44-26-6-2-24-3-9-28-34(36(40)51)45-49(35(28)29(24)16-26)27-7-4-25(39)5-8-27/h2,4-8,16-19,21H,3,9-15,20,22H2,1H3,(H2,40,51)(H,41,50)(H,44,52)
InChIKeyGBKYDIXEEGJKTC-UHFFFAOYSA-N
XLogP3.46
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.23
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide with MolForge

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Related Compounds

CID 22291652
CID 22291652
CID 53319547
CID 53319547
CID 53322170
CID 53322170
CID 53324817
CID 53324817
CID 53320356
CID 53320356
CID 53323504
CID 53323504
CID 53324815
CID 53324815
CID 53324819
CID 53324819
CID 9985550
CID 9985550
CID 10007960
CID 10007960
CID 10008543
CID 10008543
CID 10076485
CID 10076485

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53326098) is 8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is COCCNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1.
What is the InChIKey of 8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is GBKYDIXEEGJKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClFN10O4/c1-53-15-10-41-33(50)22-48-21-23(18-43-48)20-46-11-13-47(14-12-46)32-17-30(31(38)19-42-32)37(52)44-26-6-2-24-3-9-28-34(36(40)51)45-49(35(28)29(24)16-26)27-7-4-25(39)5-8-27/h2,4-8,16-19,21H,3,9-15,20,22H2,1H3,(H2,40,51)(H,41,50)(H,44,52).
What are the key properties of 8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 741.23 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-chloro-2-[4-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 53326098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).